Molecule

ID:43378

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃N₃
Molecular Mass
227.1858296
Exact Mass
227.06703193
Charge
0
InChI
InChI=1S/C10H8F3N3/c11-10(12,13)7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)
InChIKey
UKCQZEKREUKMTN-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cccc(c1)c1cc([nH]n1)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.269584
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.444137
LogD (pH = 7.4)
2.448661
Log P
2.448719
Molar Refractivity
54.437
Polarizability
20.25262
Polar Surface Area
54.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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